A Theoretical Study to Investigate the physical Properties of novel Ternary Co2CuAl full Heusler Alloy

Abstract

The structural, thermodynamic, thermoelectric, and dielectric properties of the full Heusler alloy Co2CuAl are presented in current research work. Density functional theory (DFT) as implemented in the Wien2k simulation package, is used to perform theoretical calculations of these properties. Full Heusler alloy Co2CuAl has a cubic crystal structure and belongs to the space group Fm3 ?m (No. 225). Co2CuAl Heusler alloy exhibits spin polarization. Calculations have been performed for thermodynamic properties at various temperatures (0–1600K) and pressures (0–100GPa). BoltzTrap2 code calculates thermoelectric properties such as thermal conductivity, electrical conductivity, seebeck coefficient, power factor, and figure of merit of Co2CuAl full Heusler alloy. The examined optical properties (i.e. the reflectivity, energy loss, absorption coefficient, optical conductivity, and dielectric constant) of Co2CuAl show isotropic characteristics throughout the investigated energy range (0–12 eV). Full Heusler alloy Co2CuAl shows excellent results in reflection. Dielectric function calculations are performed to characterize the response of these full Heusler alloys to electromagnetic radiation. The existence of a negative ?1(?????) value supports the alloy's metallic properties. The compound exhibits its highest absorption peaks in the ultraviolet region of the electromagnetic spectrum.